bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium

C13H14N5O2S+ — CID 2486812

IUPACbis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESN#CCC[NH+](CCC#N)Cn1nc(-c2ccco2)oc1=S
InChIInChI=1S/C13H13N5O2S/c14-5-2-7-17(8-3-6-15)10-18-13(21)20-12(16-18)11-4-1-9-19-11/h1,4,9H,2-3,7-8,10H2/p+1
InChIKeyKRYIVEJVSNBIOQ-UHFFFAOYSA-O
MW304.35 g/mol
LogP1.14
Rot. Bonds7

About bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium

bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (PubChem CID 2486812) has the molecular formula C13H14N5O2S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.

Molecular Properties

Compound Namebis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
PubChem CID2486812
Molecular FormulaC13H14N5O2S+
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC Namebis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESN#CCC[NH+](CCC#N)Cn1nc(-c2ccco2)oc1=S
InChIInChI=1S/C13H13N5O2S/c14-5-2-7-17(8-3-6-15)10-18-13(21)20-12(16-18)11-4-1-9-19-11/h1,4,9H,2-3,7-8,10H2/p+1
InChIKeyKRYIVEJVSNBIOQ-UHFFFAOYSA-O
XLogP1.14
TPSA96.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium with MolForge

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Related Compounds

5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7301237
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9284679
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
2-[[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]benzonitrile
CID 17407847
3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 11925142
3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9322815
3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
CID 47126497
3-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9320681
5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 4858544
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9319426

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The IUPAC name of bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (CID 2486812) is bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.
What is the SMILES notation for bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The canonical SMILES for bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is N#CCC[NH+](CCC#N)Cn1nc(-c2ccco2)oc1=S.
What is the InChIKey of bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The InChIKey is KRYIVEJVSNBIOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N5O2S/c14-5-2-7-17(8-3-6-15)10-18-13(21)20-12(16-18)11-4-1-9-19-11/h1,4,9H,2-3,7-8,10H2/p+1.
What are the key properties of bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium has a molecular weight of 304.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is sourced from PubChem (CID 2486812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).